2-amino-3-(hexan-3-ylamino)benzoic acid

C13H20N2O2 — CID 115545796

IUPAC2-amino-3-(hexan-3-ylamino)benzoic acid
SMILESCCCC(CC)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O2/c1-3-6-9(4-2)15-11-8-5-7-10(12(11)14)13(16)17/h5,7-9,15H,3-4,6,14H2,1-2H3,(H,16,17)
InChIKeyXRGLFKZIBGKGMR-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.96
Rot. Bonds6

About 2-amino-3-(hexan-3-ylamino)benzoic acid

2-amino-3-(hexan-3-ylamino)benzoic acid (PubChem CID 115545796) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-amino-3-(hexan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(hexan-3-ylamino)benzoic acid
PubChem CID115545796
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-amino-3-(hexan-3-ylamino)benzoic acid
SMILESCCCC(CC)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O2/c1-3-6-9(4-2)15-11-8-5-7-10(12(11)14)13(16)17/h5,7-9,15H,3-4,6,14H2,1-2H3,(H,16,17)
InChIKeyXRGLFKZIBGKGMR-UHFFFAOYSA-N
XLogP2.96
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
CID 113333048
2-(hexan-3-ylamino)benzoic acid
CID 62230532
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-(pentan-3-ylamino)benzoic acid
CID 43139564
2-amino-3-(pentan-2-ylamino)benzamide
CID 115544249
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414
2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
CID 139801207
2-[1-[methyl(phosphanyl)amino]pentan-3-ylamino]benzoic acid
CID 143542706
N-[3-(hexan-3-ylamino)-2-methylphenyl]propanamide
CID 103930833
2-(octan-3-ylamino)benzamide
CID 151964869
2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 115545393
2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid
CID 115545678

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(hexan-3-ylamino)benzoic acid?
The IUPAC name of 2-amino-3-(hexan-3-ylamino)benzoic acid (CID 115545796) is 2-amino-3-(hexan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-(hexan-3-ylamino)benzoic acid?
The canonical SMILES for 2-amino-3-(hexan-3-ylamino)benzoic acid is CCCC(CC)Nc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(hexan-3-ylamino)benzoic acid?
The InChIKey is XRGLFKZIBGKGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-6-9(4-2)15-11-8-5-7-10(12(11)14)13(16)17/h5,7-9,15H,3-4,6,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(hexan-3-ylamino)benzoic acid?
2-amino-3-(hexan-3-ylamino)benzoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(hexan-3-ylamino)benzoic acid is sourced from PubChem (CID 115545796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).